MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02346077

Type: Neutral
Formula: C₁₆H₁₃NO₅

SMILES:

O(C)c1cc(/C(=C\c2ccccc2)/C(O)=O)c([N+](=O)[O-])cc1

InChI:

InChI=1/C16H13NO5/c1-22-12-7-8-15(17(20)21)13(10-12)14(16(18)19)9-11-5-3-2-4-6-11/h2-10H,1H3,(H,18,19)/b14-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.656 kcal/mol

Physical Properties
Molecular Weight: 299.282 g/mol	logS: -4.4782	SlogP: 3.2286	Reactive groups: 0

Topological Properties
Globularity: 0.106146	Sterimol/B1: 2.47807	Sterimol/B2: 3.54682	Sterimol/B3: 4.95449
Sterimol/B4: 7.54346	Sterimol/L: 15.1285

Surface and Volume Properties
Accessible surface: 511.647	Positive charged surface: 295.014	Negative charged surface: 216.633	Volume: 268
Hydrophobic surface: 377.458	Hydrophilic surface: 134.189

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs02346078
NCID-ZINC01721226